4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C91H98N16O14 — CID 163684238

About 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 163684238) has the molecular formula C91H98N16O14 and a molecular weight of 1639.88 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 163684238
• Molecular Formula: C91H98N16O14
• Molecular Weight: 1639.88 g/mol
• Exact Mass: 1638.74
• IUPAC Name: 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccncc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccncc5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C50H56N8O9.C41H42N8O5/c1-5-23-66-50(63)58-40-29-43(32(2)26-38(40)48(62)57-22-8-6-11-39(57)49(58)67-45-13-7-9-24-65-45)64-25-10-12-44(59)52-37-28-42(56(4)31-37)47(61)53-35-16-14-33(15-17-35)34-27-41(55(3)30-34)46(60)54-36-18-20-51-21-19-36;1-26-19-33-34(43-23-32-7-4-5-17-49(32)41(33)53)22-37(26)54-18-6-8-38(50)44-31-21-36(48(3)25-31)40(52)45-29-11-9-27(10-12-29)28-20-35(47(2)24-28)39(51)46-30-13-15-42-16-14-30/h5,14-21,26-31,39,45,49H,1,6-13,22-25H2,2-4H3,(H,52,59)(H,53,61)(H,51,54,60);9-16,19-25,32H,4-8,17-18H2,1-3H3,(H,44,50)(H,45,52)(H,42,46,51)/t39-,45?,49?;32-/m00/s1
• InChIKey: JNLOJBNUFROWKX-IRYCATRBSA-N
• XLogP: 14.79
• TPSA: 339.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.88
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 163684238) is 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccncc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccncc5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is JNLOJBNUFROWKX-IRYCATRBSA-N. The full InChI is InChI=1S/C50H56N8O9.C41H42N8O5/c1-5-23-66-50(63)58-40-29-43(32(2)26-38(40)48(62)57-22-8-6-11-39(57)49(58)67-45-13-7-9-24-65-45)64-25-10-12-44(59)52-37-28-42(56(4)31-37)47(61)53-35-16-14-33(15-17-35)34-27-41(55(3)30-34)46(60)54-36-18-20-51-21-19-36;1-26-19-33-34(43-23-32-7-4-5-17-49(32)41(33)53)22-37(26)54-18-6-8-38(50)44-31-21-36(48(3)25-31)40(52)45-29-11-9-27(10-12-29)28-20-35(47(2)24-28)39(51)46-30-13-15-42-16-14-30/h5,14-21,26-31,39,45,49H,1,6-13,22-25H2,2-4H3,(H,52,59)(H,53,61)(H,51,54,60);9-16,19-25,32H,4-8,17-18H2,1-3H3,(H,44,50)(H,45,52)(H,42,46,51)/t39-,45?,49?;32-/m00/s1.

What are the key properties of 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1639.88 g/mol, XLogP of 14.79, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-4-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 163684238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).